N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine

C30H29N11 — CID 167202857

IUPACN-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
SMILESC=C(Nc1cnncc1N1CCN(C)CC1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
InChIInChI=1S/C30H29N11/c1-19(35-27-17-32-33-18-28(27)41-11-9-40(2)10-12-41)25-14-20-3-4-21(15-26(20)37-25)30-31-8-7-29(38-30)36-23-5-6-24-22(13-23)16-34-39-24/h3-8,13-18,37H,1,9-12H2,2H3,(H,33,35)(H,34,39)(H,31,36,38)
InChIKeyOEOZBPIRQFBAMB-UHFFFAOYSA-N
MW543.64 g/mol
LogP4.87
Rot. Bonds7

About N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine

N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine (PubChem CID 167202857) has the molecular formula C30H29N11 and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
PubChem CID167202857
Molecular FormulaC30H29N11
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC NameN-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
SMILESC=C(Nc1cnncc1N1CCN(C)CC1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
InChIInChI=1S/C30H29N11/c1-19(35-27-17-32-33-18-28(27)41-11-9-40(2)10-12-41)25-14-20-3-4-21(15-26(20)37-25)30-31-8-7-29(38-30)36-23-5-6-24-22(13-23)16-34-39-24/h3-8,13-18,37H,1,9-12H2,2H3,(H,33,35)(H,34,39)(H,31,36,38)
InChIKeyOEOZBPIRQFBAMB-UHFFFAOYSA-N
XLogP4.87
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine with MolForge

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Related Compounds

6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide
CID 137381918
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone
CID 147177808
N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
CID 167203032
N-(3-chloropyridazin-4-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137369649
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide
CID 137382052
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indole-2-carboxamide
CID 137379383
2-(5-chloropyridazin-4-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone
CID 147495090
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-(1,2,4-triazin-5-yl)ethanone
CID 153252153
5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137369561
N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 166862949
2-(1-cyclohexylpiperidin-3-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone
CID 162097987
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-(1,2-oxazol-4-yl)ethanone
CID 153259440

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine?
The IUPAC name of N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine (CID 167202857) is N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine is C=C(Nc1cnncc1N1CCN(C)CC1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1.
What is the InChIKey of N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine?
The InChIKey is OEOZBPIRQFBAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N11/c1-19(35-27-17-32-33-18-28(27)41-11-9-40(2)10-12-41)25-14-20-3-4-21(15-26(20)37-25)30-31-8-7-29(38-30)36-23-5-6-24-22(13-23)16-34-39-24/h3-8,13-18,37H,1,9-12H2,2H3,(H,33,35)(H,34,39)(H,31,36,38).
What are the key properties of N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine?
N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine has a molecular weight of 543.64 g/mol, XLogP of 4.87, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-[[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine is sourced from PubChem (CID 167202857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).